Eupatofolin
PubChem CID: 54606505
Connections displayed (default: 10).
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| Compound Synonyms | Eupaserrin, EUPATOFOLIN, NSC135023, NSC-135023 |
|---|---|
| Topological Polar Surface Area | 99.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 787.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [(6E,10E)-8-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (Z)-2-(acetyloxymethyl)but-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 1.8 |
| Molecular Formula | C22H28O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WTROTTYFRJDSKY-QUOJZGCDSA-N |
| Fcsp3 | 0.5 |
| Logs | -2.927 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.449 |
| Compound Name | Eupatofolin |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 404.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 404.184 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 404.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -3.110845800000001 |
| Inchi | InChI=1S/C22H28O7/c1-6-16(11-27-15(5)23)22(26)29-19-10-13(3)8-17(24)7-12(2)9-18-20(19)14(4)21(25)28-18/h6,8-9,17-20,24H,4,7,10-11H2,1-3,5H3/b12-9+,13-8+,16-6- |
| Smiles | C/C=C(/COC(=O)C)\C(=O)OC1C/C(=C/C(C/C(=C/C2C1C(=C)C(=O)O2)/C)O)/C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 3.0 |
- 1. Outgoing r'ship
FOUND_INto/from Eupatorium Chinense (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Eupatorium Rotundifolium (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Eupatorium Sachalinense (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Eupatorium Semiserratum (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Helianthus Mollis (Plant) Rel Props:Source_db:cmaup_ingredients